1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate

C28H35ClN2O7 — CID 87481920

About 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate

1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (PubChem CID 87481920) has the molecular formula C28H35ClN2O7 and a molecular weight of 547.05 g/mol. Its IUPAC name is 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate
• PubChem CID: 87481920
• Molecular Formula: C28H35ClN2O7
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate
• SMILES: COc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1ccc(NC(C)C)cc1Cl
• InChI: InChI=1S/C28H35ClN2O7/c1-14(2)31-17-7-8-18(20(29)11-17)21(33)12-22(34)26-24(37-6)13-23(36-5)25(28(26)35)19-9-10-30-27(19)15(3)38-16(4)32/h7-8,11,13-15,19,27,30-31,35H,9-10,12H2,1-6H3
• InChIKey: OQXJDALMKXMAQK-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?

The IUPAC name of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate (CID 87481920) is 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate.

What is the SMILES notation for 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?

The canonical SMILES for 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is COc1cc(OC)c(C2CCNC2C(C)OC(C)=O)c(O)c1C(=O)CC(=O)c1ccc(NC(C)C)cc1Cl.

What is the InChIKey of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?

The InChIKey is OQXJDALMKXMAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O7/c1-14(2)31-17-7-8-18(20(29)11-17)21(33)12-22(34)26-24(37-6)13-23(36-5)25(28(26)35)19-9-10-30-27(19)15(3)38-16(4)32/h7-8,11,13-15,19,27,30-31,35H,9-10,12H2,1-6H3.

What are the key properties of 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate?

1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate has a molecular weight of 547.05 g/mol, XLogP of 4.74, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[2-chloro-4-(propan-2-ylamino)phenyl]-3-oxopropanoyl]-2-hydroxy-4,6-dimethoxyphenyl]pyrrolidin-2-yl]ethyl acetate is sourced from PubChem (CID 87481920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).